oxiran-2-ylmethyl 3-oxopent-4-enoate

C8H10O4 — CID 57267654

IUPACoxiran-2-ylmethyl 3-oxopent-4-enoate
SMILESC=CC(=O)CC(=O)OCC1CO1
InChIInChI=1S/C8H10O4/c1-2-6(9)3-8(10)12-5-7-4-11-7/h2,7H,1,3-5H2
InChIKeyBKELOFTZQXJRBC-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.07
Rot. Bonds5

About oxiran-2-ylmethyl 3-oxopent-4-enoate

oxiran-2-ylmethyl 3-oxopent-4-enoate (PubChem CID 57267654) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-oxopent-4-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-oxopent-4-enoate
PubChem CID57267654
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Nameoxiran-2-ylmethyl 3-oxopent-4-enoate
SMILESC=CC(=O)CC(=O)OCC1CO1
InChIInChI=1S/C8H10O4/c1-2-6(9)3-8(10)12-5-7-4-11-7/h2,7H,1,3-5H2
InChIKeyBKELOFTZQXJRBC-UHFFFAOYSA-N
XLogP0.07
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-oxopent-4-enoate?
The IUPAC name of oxiran-2-ylmethyl 3-oxopent-4-enoate (CID 57267654) is oxiran-2-ylmethyl 3-oxopent-4-enoate.
What is the SMILES notation for oxiran-2-ylmethyl 3-oxopent-4-enoate?
The canonical SMILES for oxiran-2-ylmethyl 3-oxopent-4-enoate is C=CC(=O)CC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 3-oxopent-4-enoate?
The InChIKey is BKELOFTZQXJRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-6(9)3-8(10)12-5-7-4-11-7/h2,7H,1,3-5H2.
What are the key properties of oxiran-2-ylmethyl 3-oxopent-4-enoate?
oxiran-2-ylmethyl 3-oxopent-4-enoate has a molecular weight of 170.16 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-oxopent-4-enoate is sourced from PubChem (CID 57267654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).